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| CAS No.: | 3811-25-4 |
|---|---|
| Name: | Clorprenaline |
| Article Data: | 2 |
| Molecular Structure: | |
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| Formula: | C11H16ClNO |
| Molecular Weight: | 213.707 |
| Synonyms: | Benzylalcohol, o-chloro-a-[(isopropylamino)methyl]- (6CI,8CI);1-o-Chlorophenyl-2-isopropylaminoethanol;E 241;Isoprofenamine;Isoprophenamine;o-Chloro-a-(isopropylaminomethyl)benzylalcohol; |
| EINECS: | 223-291-8 |
| Density: | 1.118 g/cm3 |
| Melting Point: | 81-82 °C |
| Boiling Point: | 329.749 °C at 760 mmHg |
| Flash Point: | 153.227 °C |
| Hazard Symbols: | Xn |
| Risk Codes: | 22-36 |
| Safety: | 26 |
| PSA: | 32.26000 |
| LogP: | 2.76230 |
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Specification
The cas register number of Clorprenaline is 3811-25-4. It also can be called as 1-(o-Chlorophenyl)-2-isopropylaminoethanol and the Systematic name about this chemical is 1-(2-chlorophenyl)-2-(propan-2-ylamino)ethanol.
Physical properties about Clorprenaline are: (1)ACD/LogP: 2.18 ; (2)# of Rule of 5 Violations: 0 ; (3)ACD/LogD (pH 5.5): -0.8 ; (4)ACD/LogD (pH 7.4): 0.5 ; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 7.67; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 12.47Å2; (13)Index of Refraction: 1.536; (14)Molar Refractivity: 59.68 cm3; (15)Molar Volume: 191.1 cm3; (16)Surface Tension: 39.6 dyne/cm; (17)Density: 1.117 g/cm3; (18)Flash Point: 153.2 °C; (19)Enthalpy of Vaporization: 60.41 kJ/mol; (20)Boiling Point: 329.7 °C at 760 mmHg; (21)Vapour Pressure: 6.99E-05 mmHg at 25°C.
People can use the following data to convert to the molecule structure.
1.SMILES: Clc1ccccc1C(O)CNC(C)C
2.InChI: InChI=1/C11H16ClNO/c1-8(2)13-7-11(14)9-5-3-4-6-10(9)12/h3-6,8,11,13-14H,7H2,1-2H3
3.InChIKey: SSMSBSWKLKKXGG-UHFFFAOYAS
4.Std. InChI: InChI=1S/C11H16ClNO/c1-8(2)13-7-11(14)9-5-3-4-6-10(9)12/h3-6,8,11,13-14H,7H2,1-2H3